(E)-4-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

C26H23N3O4S — CID 22785050

IUPAC(E)-4-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCCn1c2ccccc2c2cc(NC(=O)CSc3ccc(NC(=O)/C=C/C(=O)O)cc3)ccc21
InChIInChI=1S/C26H23N3O4S/c1-2-29-22-6-4-3-5-20(22)21-15-18(9-12-23(21)29)28-25(31)16-34-19-10-7-17(8-11-19)27-24(30)13-14-26(32)33/h3-15H,2,16H2,1H3,(H,27,30)(H,28,31)(H,32,33)/b14-13+
InChIKeyFFBUVMZBNPYMOK-BUHFOSPRSA-N
MW473.55 g/mol
LogP5.12
Rot. Bonds8

About (E)-4-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 22785050) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is (E)-4-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID22785050
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name(E)-4-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCCn1c2ccccc2c2cc(NC(=O)CSc3ccc(NC(=O)/C=C/C(=O)O)cc3)ccc21
InChIInChI=1S/C26H23N3O4S/c1-2-29-22-6-4-3-5-20(22)21-15-18(9-12-23(21)29)28-25(31)16-34-19-10-7-17(8-11-19)27-24(30)13-14-26(32)33/h3-15H,2,16H2,1H3,(H,27,30)(H,28,31)(H,32,33)/b14-13+
InChIKeyFFBUVMZBNPYMOK-BUHFOSPRSA-N
XLogP5.12
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetamidophenyl)sulfanyl-N-(9-ethylcarbazol-3-yl)acetamide
CID 22776873
(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786135
2-(3,4-dimethoxyphenyl)sulfanyl-N-(9-ethylcarbazol-3-yl)acetamide
CID 28580453
5-[(9-ethylcarbazol-3-yl)amino]-5-oxopentanoic acid
CID 3498432
N-(9-ethylcarbazol-3-yl)-2-sulfanylacetamide
CID 54424608
(E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786142
(E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786118
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(9-ethylcarbazol-3-yl)acetamide
CID 4256931
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] thiocyanate
CID 74655425
(E)-N-(9-ethylcarbazol-3-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 17164828
(E)-4-[4-[2-(2-carbamoylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786166
N-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 19298769

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 22785050) is (E)-4-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is CCn1c2ccccc2c2cc(NC(=O)CSc3ccc(NC(=O)/C=C/C(=O)O)cc3)ccc21.
What is the InChIKey of (E)-4-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is FFBUVMZBNPYMOK-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-2-29-22-6-4-3-5-20(22)21-15-18(9-12-23(21)29)28-25(31)16-34-19-10-7-17(8-11-19)27-24(30)13-14-26(32)33/h3-15H,2,16H2,1H3,(H,27,30)(H,28,31)(H,32,33)/b14-13+.
What are the key properties of (E)-4-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 473.55 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 22785050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).